>compound Sinapic acid_Sinapic acid
#instrument UPLC Q-Tof Premier, Waters
>formula C11H12O5
#smiles COc(c1)c(O)c(OC)cc(C=CC(O)=O)1
#RECORD LC-ESI-QTOF_train_data/PR100527.txt;LC-ESI-QTOF_train_data/PR100984.txt;LC-ESI-QTOF_train_data/PR100093.txt;LC-ESI-QTOF_train_data/PR101042.txt
>charge -1
>ionization [M-H]-
>parentmass 223.06067

>collision 5-60
75.0022 128.2
93.048 298.6
121.0467 382.5
135.0633 55.93
149.0435 565.9
163.0625 76.74
164.0708 464.1
165.0419 71.42
179.0961 71.05
193.0406 300.3
208.0669 369.2
223.0607 574.2
223.0901 381.7

>collision 5-60
93.0364 998.7
121.031 1008.0
135.0472 207.0
149.0258 1072.0
163.0419 275.5
164.0498 1143.0
165.0217 265.8
179.0738 213.1
193.0166 1064.0
208.0402 1224.0
223.0607 1116.0

>collision 5-60
91.0603 258.4
119.0575 198.6
147.0534 159.4
175.0498 239.1
193.0111 444.7
207.0767 334.9
208.0458 193.9
209.0432 942.6
225.0763 176.8

>collision 5-60
65.0428 157.1
76.0351 79.62
77.0423 72.16
89.0421 160.9
90.0501 74.6
91.0579 766.6
101.0428 62.32
118.0453 152.7
119.0529 678.3
121.0325 88.13
129.0368 105.9
132.0246 82.1
147.0487 528.1
149.0279 234.8
164.0514 91.32
175.044 841.7
192.0477 339.5
193.0053 108.9
207.0704 1196.0
209.0368 265.1
225.0763 89.82

